A Blind Challenge for Computational Solvation Free
       Energies: Introduction and Overview.
                 Supporting Information
                      J. Peter Guthrie
                 Department of Chemistry
               University of Western Ontario
              London, Ont., Canada N6A 5B7
Cartesian coordinates for the 63 compounds in the SAMPL1 challenge set.
   14
CUP08001.xyz        0.0000000
C         -2.1310      -1.5690      -1.4740
C         -1.0270      -2.1020      -0.5670
H         -0.4180      -1.2620      -0.2100
H         -1.4830      -2.5990       0.3000
O         -0.2340      -3.0190      -1.3150
H         -2.7410      -2.4090      -1.8310
H         -1.6760      -1.0720      -2.3410
O         -2.9240      -0.6520      -0.7260
N          0.8270      -3.5760      -0.5570
O          0.9340      -3.2140       0.6160
O          1.5110      -4.3670      -1.2040
N         -3.9860      -0.0950      -1.4840
O         -4.0930      -0.4570      -2.6570
O         -4.6700       0.6960      -0.8370
*****
   17
CUP08002.xyz        0.0000000
C         -0.0820       0.6590      -0.2820
C          0.3320      -0.8230      -0.3060
H          0.3540      -1.1920      -1.3390
O          1.5970      -1.0050       0.3430
C         -0.6710      -1.6910       0.4550
H         -1.6800      -1.5850       0.0450
H         -0.6940      -1.4400       1.5220
H         -0.3800      -2.7450       0.3920
H          0.6780       1.2670      -0.7850
O         -0.2050       1.0960       1.0740
H         -1.0440       0.7670      -0.7990
N         -0.6140       2.4490       1.1840
O         -0.7200       2.8210       2.3510
O         -0.8080       3.0670       0.1360
N          2.7210      -0.7680      -0.4880
O          3.7900      -0.9740       0.0850
O          2.5050      -0.3840      -1.6380
*****
   17
CUP08003.xyz        0.0000000
C          0.6550       0.6610      -1.2740
H          0.2680      -0.0620      -0.5460
H          1.7200       0.4720      -1.4600
O         -0.0790       0.5690      -2.4940
C          0.4780       2.0760      -0.7280
H          0.8240       2.7990      -1.4780
C          1.2320       2.2740       0.5840
H          2.3000       2.0800       0.4330
H          0.8740       1.5550       1.3310
C          1.0520       3.6840       1.1230
H         -0.0040     3.8990  1.3160
H          1.4300     4.4270  0.4130
H          1.6000     3.8030  2.0630
H         -0.5910     2.2790 -0.5870
N          0.0130    -0.7110 -3.0970
O         -0.6210    -0.7890 -4.1490
O          0.6900    -1.5630 -2.5190
*****
   17
CUP08004.xyz      0.0000000
C          0.6790     0.8530 -1.2420
H          0.2220     0.8850 -2.2370
H          0.1740     0.0820 -0.6520
H          1.7240     0.5570 -1.3850
C          0.5800     2.2220 -0.5700
O          1.2930     3.1350 -1.4090
C          1.2470     2.1740  0.8130
H          2.3140     1.9430  0.7040
H          0.7970     1.3740  1.4120
C          1.1230     3.4850  1.5780
H          0.0730     3.7690  1.7010
H          1.6460     4.2980  1.0650
H          1.5640     3.3810  2.5740
H         -0.4860     2.4480 -0.4600
N          0.6140     4.3430 -1.7080
O          1.2510     5.0660 -2.4730
O         -0.4830     4.5320 -1.1830
*****
   17
CUP08005.xyz      0.0000000
C         -0.2910     0.4890  0.2240
C          0.0980    -0.9610  0.5060
C          1.4280    -1.2960 -0.1740
H          2.2160    -0.6110  0.1570
H          1.3470    -1.2180 -1.2640
H          1.7520    -2.3130  0.0690
H          0.2430    -1.0820  1.5870
C         -1.0180    -1.9140  0.0530
H         -1.1330    -1.8580 -1.0370
H         -1.9590    -1.6210  0.5370
O         -0.6760    -3.2440  0.4450
H         -0.4400     0.6600 -0.8480
H          0.4880     1.1760  0.5720
H         -1.2200     0.7500  0.7420
N         -1.6490    -4.2000  0.0610
O         -1.3490    -5.3460  0.3960
O         -2.6430    -3.7890 -0.5390
*****
   12
CUP08006.xyz      0.0000000
C         -2.0770    -1.6820 -1.0800
C         -0.8710    -2.2920 -0.3770
H         -0.2510    -1.4870  0.0370
H         -1.2190    -2.9270  0.4480
O         -0.1380    -3.0560 -1.3290
H         -2.7150    -2.4670 -1.4990
H         -1.7540    -1.0390 -1.9060
O         -2.8310    -0.9120 -0.1570
H         -3.5890    -0.5410 -0.6420
N          1.0120    -3.6710 -0.7740
O          1.2360    -3.4810  0.4220
O          1.6440    -4.3310 -1.5980
*****
   38
CUP08007.xyz      0.0000000
C          0.5360     1.0310  0.8760
C          1.6750     1.9590  1.2430
H          2.6310     1.4270  1.2700
H          1.7880     2.7110  0.4510
C          1.4490     2.6590  2.5750
H          1.3540     1.9400  3.3940
H          0.5390     3.2690  2.5580
H          2.2920     3.3200  2.8010
C         -0.6400     1.6070  0.3700
H         -0.7130     2.6850  0.2440
C         -1.7330     0.8150  0.0370
H         -2.6430     1.2750 -0.3400
C         -1.6660    -0.5680  0.1910
H         -2.5460    -1.1540 -0.0640
C         -0.5000    -1.1940  0.6660
C         -0.4790    -2.7020  0.8250
H         -1.0140    -2.9610  1.7460
H          0.5470    -3.0630  0.9410
C         -1.0730    -3.4800 -0.3460
H         -0.6150    -3.1820 -1.2950
H         -2.1540    -3.3320 -0.4280
H         -0.9020    -4.5530 -0.2070
C          0.5960    -0.3760  1.0320
N          1.7690    -0.9550  1.5830
C          1.7920    -1.1430  3.0280
H          1.1090    -0.4350  3.5120
H          2.8070    -0.9680  3.4000
O          1.3920    -2.4770  3.3280
C          1.4560    -2.7400  4.7210
H          0.7890    -2.0690  5.2700
H          2.4830    -2.6330  5.0850
H          1.1320    -3.7700  4.8920
C          2.8750    -1.3330  0.8270
O          3.9030    -1.7840  1.3470
C          2.8100    -1.1740 -0.6820
Cl         2.6740    -2.7840 -1.4170
H          3.7420    -0.7160 -1.0250
H          1.9840    -0.5620 -1.0410
*****
   26
CUP08008.xyz      0.0000000
C          1.6640    -0.4310  0.3400
S          1.5070    -2.2320  0.4770
C         -0.3380    -2.4920  0.2770
C         -0.8340    -1.7880 -0.9880
H         -0.2840    -2.1200 -1.8760
H         -0.7510    -0.6990 -0.9140
H         -1.8910    -1.9960 -1.1820
C         -1.0320    -1.9820  1.5430
H         -2.1210    -2.0620  1.4720
H         -0.8240    -0.9260  1.7380
H         -0.7310    -2.5590  2.4260
C         -0.5070    -4.0130  0.1350
H          0.4180    -4.6150  0.0950
N         -1.6010    -4.7150  0.0380
O         -2.7550    -3.9080  0.0740
C         -3.9120    -4.6570 -0.0250
N         -3.6870    -6.0050 -0.1340
C         -4.7150    -7.0030 -0.2500
H         -5.7100    -6.5540 -0.2400
H         -4.6140    -7.6980  0.5880
H         -4.5620    -7.5440 -1.1870
H         -2.6980    -6.2440 -0.1240
O         -5.0190    -4.1300 -0.0130
H          1.4430    -0.0980 -0.6760
H          2.7000    -0.1580  0.5600
H          1.0230     0.0870  1.0560
*****
   32
CUP08009.xyz      0.0000000
C          0.8760     1.0070  0.3610
N          2.0140     1.7690  0.4550
H          1.8700     2.7670  0.4990
C          3.3260     1.1740  0.4880
H          3.5030     0.5890 -0.4220
H          3.4180     0.5010  1.3490
C          4.3840     2.2600  0.5930
H          4.2490     2.8540  1.5030
H          4.3330     2.9420 -0.2630
H          5.3850     1.8170  0.6190
N         -0.2720     1.6740  0.3380
C         -1.3660     0.9210  0.2450
S         -2.9160     1.8010  0.2120
C         -4.0860     0.4220  0.1270
H         -3.9900    -0.2230  1.0040
H         -3.9300    -0.1650 -0.7830
H         -5.1040     0.8210  0.1050
N         -1.3780    -0.4090  0.1760
C         -0.1850    -0.9900  0.2070
N         -0.1850    -2.3610  0.1330
H         -1.0960    -2.7880  0.0540
C          1.0250    -3.1570  0.1470
H          1.7760    -2.7140  0.8130
C          1.5960    -3.2620 -1.2650
H          0.8700    -3.7030 -1.9570
H          2.4970    -3.8840 -1.2750
H          1.8670    -2.2760 -1.6570
C          0.6930    -4.5460  0.6920
H         -0.0500    -5.0540  0.0680
H          0.2830    -4.4770  1.7050
H          1.5900    -5.1730  0.7320
N          0.9610    -0.3200  0.2990
*****
   31
CUP08010.xyz      0.0000000
C          0.7910     0.0800  0.2460
H          1.5490    -0.0680  1.0110
C         -0.3990     0.7340  0.5560
H         -0.5730     1.0960  1.5670
C         -1.3620     0.9140 -0.4410
C         -1.1670     0.4590 -1.7360
C          0.0340    -0.1940 -2.0360
H          0.2170    -0.5590 -3.0440
C          1.0080    -0.3840 -1.0510
H          1.9360    -0.8940 -1.2970
C         -2.6240     1.5880 -0.1710
O         -2.8620     2.0280  0.9500
N         -3.4860     1.6760 -1.2490
C         -4.7850     2.3020 -1.0870
H         -5.0680     2.7980 -2.0210
H         -4.7270     3.0610 -0.3020
S         -6.0420     1.0790 -0.6390
N         -3.2030     1.1930 -2.4950
N         -2.1180     0.6270 -2.7480
P         -7.6480     2.2610  0.0710
O         -7.3650     3.8100 -0.3650
C         -8.2580     4.8340  0.0360
H         -8.6100     4.6780  1.0600
H         -9.1090     4.8720 -0.6490
H         -7.7310     5.7900 -0.0090
S         -9.4350     1.6610 -0.4590
O         -7.5570     2.4020  1.6940
C         -6.3400     2.7830  2.3080
H         -5.9080     3.6540  1.8110
H         -5.6340     1.9490  2.2870
H         -6.5430     3.0410  3.3500
*****
   39
CUP08011.xyz      0.0000000
C          0.8840     0.9560  0.0380
N          2.0480     1.6900  0.2080
C          3.1940     1.0620  0.8790
H          3.3300     1.5420  1.8560
C          4.4870     1.1800  0.0690
H          4.7800     2.2330 -0.0210
H          4.3340     0.8110 -0.9510
C          5.6250     0.3990  0.7280
H          5.3520    -0.6590  0.8100
H          5.7930     0.7720  1.7450
C          6.9160     0.5190 -0.0680
H          7.2360     1.5630 -0.1420
H          6.7900     0.1240 -1.0810
H          7.7150    -0.0480  0.4200
H          2.9880     0.0040  1.0860
C          2.0950     3.1040 -0.1790
H          2.9270     3.6030  0.3310
H          1.1910     3.6300  0.1460
C          2.2530     3.2770 -1.6800
H          1.3820     2.8900 -2.2170
H          3.1420     2.7610 -2.0540
H          2.3500     4.3390 -1.9280
C         -0.2540     1.1510  0.8440
C         -1.4620     0.4460  0.6740
H         -2.3110     0.6480  1.3280
C         -1.5670    -0.5270 -0.3250
C         -2.8590    -1.2760 -0.5390
F         -3.5670    -1.4490  0.6110
F         -2.6710    -2.5210 -1.0540
F         -3.6890    -0.6310 -1.4010
C         -0.4550    -0.7700 -1.1390
H         -0.5120    -1.5230 -1.9250
C          0.7340    -0.0420 -0.9400
N          1.8320    -0.3690 -1.8200
O          1.8720     0.2130 -2.9110
O          2.6080    -1.2550 -1.4380
N         -0.2030     2.0790  1.9560
O          0.5020     1.7690  2.9250
O         -0.9110     3.0920  1.8670
*****
   46
CUP08012.xyz      0.0000000
C          0.4060     1.3390 -0.7760
H          0.9090     2.3040 -0.7740
C         -0.8660     1.1900 -0.1950
C         -1.5010     2.3740  0.4190
O         -2.7050     2.5790  0.4350
O         -0.5480     3.1720  0.9700
C         -1.0580     4.3310  1.6320
H         -1.7170     4.0410  2.4560
H         -1.5840     4.9760  0.9220
H         -0.2100     4.8860  2.0440
C         -1.5070    -0.0670 -0.2300
C         -2.8630    -0.3400  0.3730
H         -3.3220    -1.2210 -0.0890
H         -3.5590     0.4870  0.2400
C         -0.8320    -1.1490 -0.8300
H         -1.2910    -2.1370 -0.8540
C          0.4320    -0.9880 -1.3960
H          0.9330    -1.8380 -1.8530
C          1.0510     0.2560 -1.3730
H          2.0350     0.3840 -1.8160
S         -2.6660    -0.6870  2.1240
N         -4.2510    -0.5290  2.6620
H         -4.4070     0.3110  3.2140
C         -5.3220    -1.3570  2.2730
O         -5.1570    -2.2810  1.4950
N         -6.4950    -0.9510  2.8320
H         -6.5190    -0.1560  3.4480
C         -7.7470    -1.5280  2.6470
O         -2.2350    -2.0580  2.2990
O         -1.9390     0.4000  2.7520
N         -8.7260    -0.8890  3.2970
C         -9.9730    -1.3810  3.1790
O        -10.8920    -0.6480  3.8760
C        -12.2520    -1.0550  3.8070
H        -12.3870    -2.0550  4.2340
H        -12.6270    -1.0100  2.7790
H        -12.8420    -0.3560  4.4070
C        -10.2570    -2.5040  2.4330
H        -11.2590    -2.8930  2.3440
C         -9.1840    -3.1000  1.8030
O         -9.2660    -4.2220  1.0220
C        -10.5090    -4.9120  0.9820
H        -11.2800    -4.3050  0.4970
H        -10.8230    -5.2250  1.9840
H        -10.3700    -5.8160  0.3800
N         -7.9300    -2.6180  1.8960
*****
   27
CUP08013.xyz      0.0000000
C          0.8980     0.3090 -0.6420
O          1.5060     0.4830 -1.6960
N         -0.1230     1.1620 -0.3180
H         -0.2970     1.8910 -1.0030
C         -0.8900     1.1010  0.8160
C         -1.9440     2.1730  0.9020
H         -1.4750     3.1630  0.8820
H         -2.5550     2.1240  1.8060
H         -2.6250     2.1000  0.0470
C         -0.6650     0.1420  1.7270
Br        -1.6330    -0.0610  3.3180
C          0.4320    -0.8420  1.4710
O          0.6650    -1.7280  2.2930
N          1.1570    -0.7000  0.2780
C          2.2440    -1.6700  0.0070
C          1.9690    -2.4890 -1.2600
H          2.0920    -1.8980 -2.1710
H          0.9460     -2.8820    -1.2510
H          2.6480     -3.3450    -1.3280
H          2.2640     -2.3950     0.8290
C          3.6250     -0.9810    -0.0020
H          3.7290     -0.3220    -0.8710
C          4.7870     -1.9650     0.0020
H          4.8190     -2.5520    -0.9200
H          4.7190     -2.6520     0.8510
H          5.7360     -1.4230     0.0830
H          3.7100     -0.3420     0.8860
*****
24
CUP08014.xyz           0.0000000
   C       0.00000       0.00000      0.00000
   C       1.53408       0.00000      0.00000
   C       2.05973       1.40826      0.00000
   C       1.49639       2.33132      0.79080
   C       0.34061       1.95560      1.67538
   C      -0.65097       1.06667      0.91383
   C      -1.47940       1.87224     -0.07541
   O      -2.16063       2.82703      0.21125
   N      -1.37015       1.36609     -1.50449
   S      -2.15391       2.03450     -2.84301
   C      -0.55973       0.36535     -1.36640
   O      -0.30449      -0.21433     -2.39435
   H      -0.38457      -1.02206      0.23600
   H       1.92333      -0.51443      0.90973
   H       1.91950      -0.55826     -0.88526
   H       2.92224       1.66132     -0.64009
   H       1.88277       3.36457      0.81911
   H      -0.17322       2.87084      2.05249
   H       0.74574       1.41516      2.56283
   H      -1.37462       0.60022      1.62583
   C      -3.75015       1.14794     -2.77989
   Cl     -4.68855       1.56685     -1.31795
   Cl     -3.54838      -0.62524     -2.84990
   Cl     -4.72332       1.64387     -4.21188
*****
     26
CUP08015.xyz       0.0000000
C          1.5230      0.6530     0.1990
C          0.3920      1.4960     0.2290
H          0.4770      2.5210     0.5830
C         -0.8570      1.0360    -0.1890
H         -1.7180      1.6980    -0.1600
C         -0.9990     -0.2720    -0.6420
H         -1.9720     -0.6320    -0.9670
C          0.1060     -1.1230    -0.6740
H         -0.0290     -2.1430    -1.0280
C          1.3720     -0.6780    -0.2570
C          2.4880     -1.5340    -0.2830
H          2.3830     -2.5610    -0.6290
C          3.7470    -1.0960  0.1390
H          4.5930    -1.7780  0.1190
C          3.9130     0.2090  0.5880
H          4.8860     0.5550  0.9230
C          2.8110     1.0650  0.5990
O          3.0210     2.3840  1.0620
C          3.4330     3.4210  0.2080
O          3.6540     4.5420  0.6580
N          3.5560     3.0970 -1.1270
H          3.3470     2.1600 -1.4430
C          3.9730     4.0740 -2.0980
H          4.9480     4.4780 -1.8100
H          3.2390     4.8840 -2.1310
H          4.0420     3.5920 -3.0760
*****
   31
CUP08016.xyz      0.0000000
C          0.8380     0.7900 -0.1200
C         -0.3650     1.2690 -0.6050
O         -0.5670     2.6330 -0.8720
C         -1.3920     0.3750 -0.8990
H         -2.3330     0.7340 -1.3060
C         -1.2040    -0.9960 -0.6640
H         -2.0080    -1.6950 -0.8850
C          0.0070    -1.4720 -0.1460
H          0.1450    -2.5320  0.0430
C          1.0190    -0.5610  0.1130
C          2.3650    -0.7950  0.6850
H          2.2750    -1.0580  1.7440
H          2.9150    -1.5830  0.1620
C          2.9910     0.6050  0.4820
C          3.6990     1.0840  1.7510
H          4.1080     2.0910  1.6140
H          4.5160     0.4110  2.0340
H          2.9950     1.1490  2.5890
C          3.9680     0.6220 -0.7000
H          3.4690     0.3220 -1.6290
H          4.8150    -0.0500 -0.5310
H          4.3540     1.6340 -0.8710
O          1.9270     1.5560  0.1910
C         -0.5080     3.6270  0.1190
O         -0.4410     4.8130 -0.1930
N         -0.5850     3.1840  1.4230
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   34
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*****
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*****
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*****
     42
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*****
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*****
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*****
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*****
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*****
   19
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*****
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*****
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*****
   29
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*****
   25
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*****
   27
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*****
   41
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*****
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*****
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*****
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*****
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*****
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*****
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*****
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*****
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*****
   32
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*****
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*****
   30
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*****
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*****
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*****
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*****
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*****
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*****
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*****
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*****
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*****
   34
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*****
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*****
38
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*****
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*****
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*****
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*****

